1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one

C21H27N3O3 — CID 29023733

IUPAC1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C21H27N3O3/c1-2-4-21(25)24-8-3-5-18(15-24)23-11-9-22(10-12-23)14-17-6-7-19-20(13-17)27-16-26-19/h6-7,13,18H,3,5,8-12,14-16H2,1H3/t18-/m1/s1
InChIKeyHRFFYVLVNAWCGQ-GOSISDBHSA-N
MW369.47 g/mol
LogP1.55
Rot. Bonds3

About 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 29023733) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID29023733
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C21H27N3O3/c1-2-4-21(25)24-8-3-5-18(15-24)23-11-9-22(10-12-23)14-17-6-7-19-20(13-17)27-16-26-19/h6-7,13,18H,3,5,8-12,14-16H2,1H3/t18-/m1/s1
InChIKeyHRFFYVLVNAWCGQ-GOSISDBHSA-N
XLogP1.55
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 56908703
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
CID 29256859
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 51635588
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 29217233

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 29023733) is 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is HRFFYVLVNAWCGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-4-21(25)24-8-3-5-18(15-24)23-11-9-22(10-12-23)14-17-6-7-19-20(13-17)27-16-26-19/h6-7,13,18H,3,5,8-12,14-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 29023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).